Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6071879

Structure

InChI Key MWYXQLHONLIBGE-UHFFFAOYSA-N
Smiles CC(=O)OCCN(CCOC(=O)C)c1cc(Cl)c(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]
InChI
InChI=1S/C20H19Cl3N4O6/c1-12(28)32-7-5-26(6-8-33-13(2)29)14-3-4-19(16(21)9-14)24-25-20-17(22)10-15(27(30)31)11-18(20)23/h3-4,9-11H,5-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19Cl3N4O6
Molecular Weight 516.04
AlogP 5.9
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 10.0
Polar Surface Area 123.7
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 68938-64-7
NORMAN SUSDAT
PubChem 111852
ChemSpider 100296.0